Vibrational infrared and Raman spectra of the methanol molecule with equivariant neural-network property surfaces

Ayaki Sunaga; Albert P Bartók; Edit Matyus

doi:10.1039/d6cp00608f

January 1, 2026Physical Chemistry Chemical Physics

Vibrational infrared and Raman spectra of the methanol molecule with equivariant neural-network property surfaces

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Key Points

This research aims to develop electric dipole and polarizability surfaces for the methanol molecule using advanced computational techniques.
Used ab initio electronic structure data at the CCSD/aug-cc-pVTZ level of theory.
Applied equivariant neural networks for modeling property surfaces.
Successfully developed accurate dipole and polarizability surfaces for methanol.
These surfaces enhance understanding of vibrational spectra in complex molecules.

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Implication

Ab initio methods develop dipole and polarizability surfaces for methanol, suggesting new insights into molecular properties.

Abstract

Electric dipole and polarizability surfaces are developed for the methanol molecule using ab initio electronic structure data, computed at the CCSD/aug-cc-pVTZ level of theory, and equivariant neural networks. These property...

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Sunaga et al. (2026) studied this question.

synapsesocial.com/papers/69e9baa885696592c86ecb88 https://doi.org/10.1039/d6cp00608f

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Vibrational infrared and Raman spectra of the methanol molecule with equivariant neural-network property surfaces

Key Points

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Implication

Abstract

Discussion

Cite This Study

Vibrational infrared and Raman spectra of the methanol molecule with equivariant neural-network property surfaces

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

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